XBY

3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide

Created: 2020-12-09
Last modified:  2021-05-19

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count50
Aromatic Bond Count16
2D diagram of XBY
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)3-methyl-~{N}-[(1~{R})-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxamide
FormulaC20 H20 F3 N3 O2
Molecular Weight391.387
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F
SMILESCACTVS3.385C[CH](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
SMILESOpenEye OEToolkits2.0.7Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C
InChIInChI1.03 InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1
InChIKeyInChI1.03 GROSLFWKUCPUQW-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 155908675